CID 3084037

Cactinomycin

Structural Information

Molecular Formula
C63H88N12O16
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C
InChI
InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43-,44-,45-,46-,49-,50-/m0/s1
InChIKey
QCXJFISCRQIYID-IAEPZHFASA-N
Compound name
2-amino-1-N-[(3S,6S,7R,10S,16S)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3S,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

104
References

39900
Patents

1268.6442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.6515 343.1
[M+Na]+ 1291.6334 346.6
[M-H]- 1267.6369 336.4
[M+NH4]+ 1286.6780 341.2
[M+K]+ 1307.6074 322.7
[M+H-H2O]+ 1251.6415 318.4
[M+HCOO]- 1313.6424 340.3
[M+CH3COO]- 1327.6581 341.3
[M+Na-2H]- 1289.6189 349.2
[M]+ 1268.6437 358.7
[M]- 1268.6447 358.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe