CID 146683705

Puwainaphycin g

Structural Information

Molecular Formula
C54H89N13O15
SMILES
CCCCCCCCCCC(C)C1C(C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)O)C)CC(=O)N)CCC(=O)N)C(C)C)O
InChI
InChI=1S/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29?,30-,31-,34-,35-,36-,37-,41-,42?,43+,44?/m0/s1
InChIKey
AHLZFNFPKBUJRB-BJLHTMEBSA-N
Compound name
3-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,12-bis(2-amino-2-oxoethyl)-28-dodecan-2-yl-15,21-di(ethylidene)-27-hydroxy-6-[(1S)-1-hydroxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-18-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1159.6602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.6675 323.8
[M+Na]+ 1182.6494 320.1
[M-H]- 1158.6529 310.3
[M+NH4]+ 1177.6940 316.8
[M+K]+ 1198.6234 299.8
[M+H-H2O]+ 1142.6575 290.2
[M+HCOO]- 1204.6584 316.3
[M+CH3COO]- 1218.6741 317.9
[M+Na-2H]- 1180.6349 324.5
[M]+ 1159.6597 320.0
[M]- 1159.6607 320.0
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

No patent data available for this compound.