PubChemLite - Nh2-arg-nal--arg-cys(x1)-tyr-d-lys-pro-cit-cys(x1)-arg-oh (C64H100N22O13S2)

Structural Information

Molecular Formula

SMILES

C=C/C=C(\C=C/CC[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCNC(=O)N)CCCCN)/O

InChI

InChI=1S/C64H100N22O13S2/c1-2-14-40(87)17-5-6-19-42-52(89)81-45(20-7-8-27-65)59(96)86-32-13-24-50(86)58(95)80-44(22-11-31-77-64(73)99)54(91)85-49(57(94)82-46(60(97)98)23-12-30-76-63(71)72)36-101-100-35-48(56(93)79-42)84-53(90)43(21-10-29-75-62(69)70)78-55(92)47(83-51(88)41(66)18-9-28-74-61(67)68)34-37-25-26-38-15-3-4-16-39(38)33-37/h2-5,14-17,25-26,33,41-50,87H,1,6-13,18-24,27-32,34-36,65-66H2,(H,78,92)(H,79,93)(H,80,95)(H,81,89)(H,82,94)(H,83,88)(H,84,90)(H,85,91)(H,97,98)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)(H3,73,77,99)/b17-5-,40-14+/t41-,42-,43-,44-,45+,46-,47-,48-,49-,50-/m0/s1

InChIKey

FLPPDHOCOLQHRM-VWNBBVFFSA-N

Compound name

(2S)-2-[[(3R,6S,9R,14R,17S,20S)-3-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(carbamoylamino)propyl]-6-[(3Z,5E)-5-hydroxyocta-3,5,7-trienyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1449.7354	323.7
[M+Na]+	1471.7173	316.3
[M-H]-	1447.7208	322.1
[M+NH4]+	1466.7619	320.4
[M+K]+	1487.6913	316.3
[M+H-H2O]+	1431.7254	292.9
[M+HCOO]-	1493.7263	318.4
[M+CH3COO]-	1507.7420	318.8
[M+Na-2H]-	1469.7028	361.8
[M]+	1448.7276	334.6
[M]-	1448.7286	334.6

Nh2-arg-nal--arg-cys(x1)-tyr-d-lys-pro-cit-cys(x1)-arg-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe